ThH8(SO6)2
Alexandria ALEXAlex-ID: agm006709581 · Space group: Pnma (#62)
Basic Information
Formula
ThH8(SO6)2
Alex-ID
agm006709581
Elements
4
Sites
92
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
975.05
ų
Cell a
5.8131
Å
Cell b
11.3009
Å
Cell c
14.8424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ThH8(SO6)2
Th
4.00 · 4.3%
H
32.00 · 34.8%
S
8.00 · 8.7%
O
48.00 · 52.2%
Energy & Stability
Energy above hull
0.0029
eV/atom
Formation energy
-2.0187
eV/atom
Corrected total energy
-590.0942
eV
Raw total energy
-551.0766
eV
Electronic Structure
Indirect band gap
4.8216
eV
Direct band gap
4.8216
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB2C8D12_6_spg62
Decomposition
Th(SO4)2 H2O
Computed at
2025-01-15 00:35:53
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006709581).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006709581
data_agm006709581
_cell_length_a 5.81311
_cell_length_b 11.30091
_cell_length_c 14.84239
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 975.04725
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th1 Th 0.87456 0.75000 0.16798 1.00000
Th2 Th 0.62544 0.75000 0.66798 1.00000
Th3 Th 0.12544 0.25000 0.83202 1.00000
Th4 Th 0.37456 0.25000 0.33202 1.00000
H1 H 0.52685 0.81880 0.32383 1.00000
H2 H 0.97315 0.68120 0.82383 1.00000
H3 H 0.47315 0.31880 0.67617 1.00000
H4 H 0.02685 0.18120 0.17617 1.00000
H5 H 0.47315 0.18120 0.67617 1.00000
H6 H 0.02685 0.31880 0.17617 1.00000
H7 H 0.52685 0.68120 0.32383 1.00000
H8 H 0.97315 0.81880 0.82383 1.00000
H9 H 0.13815 0.87603 0.00686 1.00000
H10 H 0.36185 0.62397 0.50686 1.00000
H11 H 0.86185 0.37603 0.99314 1.00000
H12 H 0.63815 0.12397 0.49314 1.00000
H13 H 0.86185 0.12397 0.99314 1.00000
H14 H 0.63815 0.37603 0.49314 1.00000
H15 H 0.13815 0.62397 0.00686 1.00000
H16 H 0.36185 0.87603 0.50686 1.00000
H17 H 0.20886 0.94757 0.09354 1.00000
H18 H 0.29114 0.55243 0.59354 1.00000
H19 H 0.79114 0.44757 0.90646 1.00000
H20 H 0.70886 0.05243 0.40646 1.00000
H21 H 0.79114 0.05243 0.90646 1.00000
H22 H 0.70886 0.44757 0.40646 1.00000
H23 H 0.20886 0.55243 0.09354 1.00000
H24 H 0.29114 0.94757 0.59354 1.00000
H25 H 0.65297 0.82053 0.98145 1.00000
H26 H 0.84703 0.67947 0.48145 1.00000
H27 H 0.34703 0.32053 0.01855 1.00000
H28 H 0.15297 0.17947 0.51855 1.00000
H29 H 0.34703 0.17947 0.01855 1.00000
H30 H 0.15297 0.32053 0.51855 1.00000
H31 H 0.65297 0.67947 0.98145 1.00000
H32 H 0.84703 0.82053 0.48145 1.00000
S1 S 0.11315 0.94392 0.35224 1.00000
S2 S 0.38685 0.55608 0.85224 1.00000
S3 S 0.88685 0.44392 0.64776 1.00000
S4 S 0.61315 0.05608 0.14776 1.00000
S5 S 0.88685 0.05608 0.64776 1.00000
S6 S 0.61315 0.44392 0.14776 1.00000
S7 S 0.11315 0.55608 0.35224 1.00000
S8 S 0.38685 0.94392 0.85224 1.00000
O1 O 0.14857 0.07312 0.33429 1.00000
O2 O 0.35143 0.42688 0.83429 1.00000
O3 O 0.85143 0.57312 0.66571 1.00000
O4 O 0.64857 0.92688 0.16571 1.00000
O5 O 0.85143 0.92688 0.66571 1.00000
O6 O 0.64857 0.57312 0.16571 1.00000
O7 O 0.14857 0.42688 0.33429 1.00000
O8 O 0.35143 0.07312 0.83429 1.00000
O9 O 0.07811 0.88382 0.26294 1.00000
O10 O 0.42189 0.61618 0.76294 1.00000
O11 O 0.92189 0.38382 0.73706 1.00000
O12 O 0.57811 0.11618 0.23706 1.00000
O13 O 0.92189 0.11618 0.73706 1.00000
O14 O 0.57811 0.38382 0.23706 1.00000
O15 O 0.07811 0.61618 0.26294 1.00000
O16 O 0.42189 0.88382 0.76294 1.00000
O17 O 0.90502 0.93122 0.40864 1.00000
O18 O 0.59498 0.56878 0.90864 1.00000
O19 O 0.09498 0.43122 0.59136 1.00000
O20 O 0.40502 0.06878 0.09136 1.00000
O21 O 0.09498 0.06878 0.59136 1.00000
O22 O 0.40502 0.43122 0.09136 1.00000
O23 O 0.90502 0.56878 0.40864 1.00000
O24 O 0.59498 0.93122 0.90864 1.00000
O25 O 0.31952 0.89220 0.39490 1.00000
O26 O 0.18048 0.60780 0.89490 1.00000
O27 O 0.68048 0.39220 0.60510 1.00000
O28 O 0.81952 0.10780 0.10510 1.00000
O29 O 0.68048 0.10780 0.60510 1.00000
O30 O 0.81952 0.39220 0.10510 1.00000
O31 O 0.31952 0.60780 0.39490 1.00000
O32 O 0.18048 0.89220 0.89490 1.00000
O33 O 0.60613 0.75000 0.29629 1.00000
O34 O 0.89387 0.75000 0.79629 1.00000
O35 O 0.39387 0.25000 0.70371 1.00000
O36 O 0.10613 0.25000 0.20371 1.00000
O37 O 0.11739 0.87811 0.07364 1.00000
O38 O 0.38261 0.62189 0.57364 1.00000
O39 O 0.88261 0.37811 0.92636 1.00000
O40 O 0.61739 0.12189 0.42636 1.00000
O41 O 0.88261 0.12189 0.92636 1.00000
O42 O 0.61739 0.37811 0.42636 1.00000
O43 O 0.11739 0.62189 0.07364 1.00000
O44 O 0.38261 0.87811 0.57364 1.00000
O45 O 0.69307 0.75000 0.01904 1.00000
O46 O 0.80693 0.75000 0.51904 1.00000
O47 O 0.30693 0.25000 0.98096 1.00000
O48 O 0.19307 0.25000 0.48096 1.00000
